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Atomistic Calculations And Hrtem Observations Of An [001] Tilt Boundary In Rutile

W Y Lee,P D Bristowe,I G Solorzano,John B Vandersande

DEFECT-INTERFACE INTERACTIONS（1994）

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Abstract
The equilibrium atomic structure of the Σ=15 36.9° (210)[001] tilt boundary in rutile (TiO2) has been computed using an ionic shell model and compared to a high-resolution electron microscope image of the same boundary using image simulation. The lowest energy structure of the boundary is characterized by an in-plane translation of a/6[120] relative to the mirror- symmetric CSL configuration in agreement with the electron microscope observations.
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atomistic calculations,tilt boundary,rutile,hrtem observations
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